On the nature of the magnetic ground-state wave function of V_2O_3

After a brief historical introduction, we dwell on two recent experiments in the low-temperature, monoclinic phase of V_2O_3: K-edge resonant x-ray scattering and non-reciprocal linear dichroism, whose interpretations are in conflict, as they require incompatible magnetic space groups. Such a conflict is critically reviewed, in the light of the present literature, and new experimental tests are suggested, in order to determine unambiguously the magnetic group. We then focus on the correlated, non-local nature of the ground-state wave function, that is at the basis of some drawbacks of the LDA+U approach: we singled out the physical mechanism that makes LDA+U unreliable, and indicate the way out for a possible remedy. Finally we explain, by means of a symmetry argument related to the molecular wave function, why the magnetic moment lies in the glide plane, even in the absence of any local symmetry at vanadium sites.Comment: 7 pages, 1 figur

The implications of resonant x-ray scattering data on the physics of the insulating phase of V_2O_3

We have performed a quantitative analysis of recent resonant x-ray scattering experiments carried out in the antiferromagnetic phase of V_2O_3 by means of numerical ab-initio simulations. In order to treat magnetic effects, we have developed a method based on multiple scattering theory (MST) and a relativistic extension of the Schr\"{o}dinger Equation, thereby working with the usual non relativistic set of quantum numbers $l,m,\sigma$ for angular and spin momenta. Electric dipole-dipole (E1-E1), dipole-quadrupole (E1-E2) and quadrupole-quadrupole (E2-E2) transition were considered altogether. We obtain satisfactory agreement with experiments, both in energy and azimuthal scans. All the main features of the V K edge Bragg-forbidden reflections with $h+k+l=$odd can be interpreted in terms of the antiferromagnetic ordering only, {\it ie}, they are of magnetic origin. In particular the ab-initio simulation of the energy scan around the (1,1,1)-monoclinic reflection excludes the possibility of any symmetry reduction due to a time-reversal breaking induced by orbital ordering.Comment: 11 pages, 6 figure

Orbital currents, anapoles, and magnetic quadrupoles in CuO

We show that orbital currents in a CuO2 plane, if present, should be described by two independent parity and time-reversal odd order parameters, a toroidal dipole (anapole) and a magnetic quadrupole. Based on this, we derive the resonant X-ray diffraction cross-section for monoclinic CuO at the antiferromagnetic wavevector and show that the two order parameters can be disentangled. From our analysis, we examine a recent claim of detecting anapoles in CuO.Comment: 7 pages, 5 figure

The magnetic ground state of Sr2IrO4 and implications for second-harmonic generation

The currently accepted magnetic ground state of Sr2IrO4 (the -++- state) preserves inversion symmetry. This is at odds, though, with recent experiments that indicate a magnetoelectric ground state, leading to the speculation that orbital currents or more exotic magnetic multipoles might exist in this material. Here, we analyze various magnetic configurations and demonstrate that two of them, the magnetoelectric -+-+ state and the non-magnetoelectric ++++ state, can explain these recent second-harmonic generation (SHG) experiments, obviating the need to invoke orbital currents. The SHG-probed magnetic order parameter has the symmetry of a parity-breaking multipole in the -+-+ state and of a parity-preserving multipole in the ++++ state. We speculate that either might have been created by the laser pump used in the experiments. An alternative is that the observed magnetic SHG signal is a surface effect. We suggest experiments that could be performed to test these various possibilities, and also address the important issue of the suppression of the RXS intensity at the L2 edge.Comment: 28 pages, 8 figures, v3 - an expanded discussion of the origin of the SHG signa

Galactic Centre stellar winds and Sgr A* accretion

(ABRIDGED) We present in detail our new 3D numerical models for the accretion of stellar winds on to Sgr A*. In our most sophisticated models, we put stars on realistic orbits around Sgr A*, include `slow' winds (300 km/s), and account for radiative cooling. We first model only one phase `fast' stellar winds (1000 km/s). For wind sources fixed in space, the accretion rate is Mdot ~ 1e-5 Msun/yr, fluctuates by < 10%, and is in a good agreement with previous models. In contrast, Mdot decreases by an order of magnitude for stars following circular orbits, and fluctuates by ~ 50%. Then we allow a fraction of stars to produce slow winds. Much of these winds cool radiatively, forming cold clumps immersed into the X-ray emitting gas. We test two orbital configurations for the stars in this scenario, an isotropic distribution and two rotating discs with perpendicular orientation. The morphology of cold gas is quite sensitive to the orbits. In both cases, however, most of the accreted gas is hot, with an almost constant Mdot ~ 3e-6 Msun/yr, consistent with Chandra observations. The cold gas accretes in intermittent, short but powerful episodes which may give rise to large amplitude variability in the luminosity of Sgr A* on time scales of 10s to 100s of years. The circularisation radii for the flows are ~ 1e3 and 1e4 Rsch, for the one and two-phase wind simulations, respectively, never forming the quasi-spherical accretion flows suggested in some previous work. Our work suggests that, averaged over time scales of 100s to 1000s of years, the radiative and mechanical luminosity of Sgr A* may be substantially higher than it is in its current state. Further improvements of the wind accretion modelling of Sgr A* will rely on improved observational constraints for the wind properties and stellar orbits.Comment: 16 pages, 18 colour figures. Accepted by MNRAS. Full resolution paper and movies available at http://www.mpa-garching.mpg.de/~jcuadra/Winds/ . (v2: minor changes

Spin-1 effective Hamiltonian with three degenerate orbitals: An application to the case of V_2O_3

Motivated by recent neutron and x-ray observations in V_2O_3, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and use it to re-examine the low-temperature ground-state properties of this compound. An axial trigonal distortion of the cubic states is also taken into account. Since there are no assumptions about the symmetry properties of the hopping integrals involved, the resulting spin-orbital Hamiltonian can be generally applied to any crystallographic configuration of the transition metal ion giving rise to degenerate t_{2g} orbitals. Specializing to the case of V_2O_3 we consider the antiferromagnetic insulating phase. We find two variational regimes, depending on the relative size of the correlation energy of the vertical pairs and the in-plane interaction energy. The former favors the formation of stable molecules throughout the crystal, while the latter tends to break this correlated state. We determine in both cases the minimizing orbital solutions for various spin configurations, and draw the corresponding phase diagrams. We find that none of the symmetry-breaking stable phases with the real spin structure presents an orbital ordering compatible with the magnetic space group indicated by very recent observations of non-reciprocal x-ray gyrotropy in V_2O_3. We do however find a compatible solution with very small excitation energy in two distinct regions of the phase space, which might turn into the true ground state of V_2O_3 due to the favorable coupling with the lattice. We illustrate merits and drawbacks of the various solutions and discuss them in relation to the present experimental evidence.Comment: 36 pages, 19 figure

The nature of the tensor order in Cd2Re2O7

The pyrochlore metal Cd2Re2O7 has been recently investigated by second-harmonic generation (SHG) reflectivity. In this paper, we develop a general formalism that allows for the identification of the relevant tensor components of the SHG from azimuthal scans. We demonstrate that the secondary order parameter identified by SHG at the structural phase transition is the x2-y2 component of the axial toroidal quadrupole. This differs from the 3z2-r2 symmetry of the atomic displacements associated with the I-4m2 crystal structure that was previously thought to be its origin. Within the same formalism, we suggest that the primary order parameter detected in the SHG experiment is the 3z2-r2 component of the magnetic quadrupole. We discuss the general mechanism driving the phase transition in our proposed framework, and suggest experiments, particularly resonant X-ray scattering ones, that could clarify this issue.Comment: some additions and clarifications adde